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Reaction of the thallium(I) cation with [2.2]paracyclophane: Experimental and theoretical study

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F22%3A43924000" target="_blank" >RIV/60461373:22340/22:43924000 - isvavai.cz</a>

  • Result on the web

    <a href="https://www.sciencedirect.com/science/article/pii/S0020169322004170?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0020169322004170?via%3Dihub</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1016/j.ica.2022.121205" target="_blank" >10.1016/j.ica.2022.121205</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Reaction of the thallium(I) cation with [2.2]paracyclophane: Experimental and theoretical study

  • Original language description

    Electrospray ionization mass spectrometry was used to investigate the cation-π interaction of Tl+ cation with [2.2]paracyclophane. It was found that 1:1 cationic complex species is formed in the gas phase. Further, applying quantum mechanical calculations in the frame of the density functional theory, applying B3LYP functional with Def2TZVP basis set, the most probable structure of the proved [2.2]paracyclophane – Tl+ complex was derived. In the resulting complex, the cation Tl+ is bounded to six carbon atoms of one benzene ring of [2.2]paracyclophane ligand via cation-π interaction. The interaction energy, E(int), of this cation-π complex was calculated to be −133.59 kJ/mol, which is consistent with the formation of the considered Tl+ – [2.2]paracyclophane complex species.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • OECD FORD branch

    10406 - Analytical chemistry

Result continuities

  • Project

  • Continuities

    R - Projekt Ramcoveho programu EK

Others

  • Publication year

    2022

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Inorganica Chimica Acta

  • ISSN

    0020-1693

  • e-ISSN

    1873-3255

  • Volume of the periodical

    543

  • Issue of the periodical within the volume

    1 December 2022

  • Country of publishing house

    NL - THE KINGDOM OF THE NETHERLANDS

  • Number of pages

    5

  • Pages from-to

    121205

  • UT code for WoS article

    000859412500006

  • EID of the result in the Scopus database

    2-s2.0-85138078391